MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00714177

Type: Neutral
Formula: C₂₄H₂₃N₃O₃

SMILES:

O(CC(=O)N1CCN(CC1)C(=O)c1cccnc1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C24H23N3O3/c28-23(18-30-22-10-8-20(9-11-22)19-5-2-1-3-6-19)26-13-15-27(16-14-26)24(29)21-7-4-12-25-17-21/h1-12,17H,13-16,18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.799 kcal/mol

Physical Properties
Molecular Weight: 401.466 g/mol	logS: -4.6534	SlogP: 3.112	Reactive groups: 0

Topological Properties
Globularity: 0.01737	Sterimol/B1: 3.1575	Sterimol/B2: 3.16118	Sterimol/B3: 4.35979
Sterimol/B4: 7.32588	Sterimol/L: 20.0563

Surface and Volume Properties
Accessible surface: 694.287	Positive charged surface: 436.091	Negative charged surface: 247.173	Volume: 390.25
Hydrophobic surface: 603.204	Hydrophilic surface: 91.083

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.